1-(3,4-dichlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone

C15H14Cl2N2OS — CID 11567997

IUPAC1-(3,4-dichlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone
SMILES[H]/N=c1\sc2c(n1CC(=O)c1ccc(Cl)c(Cl)c1)CCCC2
InChIInChI=1S/C15H14Cl2N2OS/c16-10-6-5-9(7-11(10)17)13(20)8-19-12-3-1-2-4-14(12)21-15(19)18/h5-7,18H,1-4,8H2/b18-15-
InChIKeyPTJIUPNDFHPKOA-SDXDJHTJSA-N
MW341.26 g/mol
LogP4.10
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone

1-(3,4-dichlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone (PubChem CID 11567997) has the molecular formula C15H14Cl2N2OS and a molecular weight of 341.26 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone
PubChem CID11567997
Molecular FormulaC15H14Cl2N2OS
Molecular Weight341.26 g/mol
Exact Mass340.02
IUPAC Name1-(3,4-dichlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone
SMILES[H]/N=c1\sc2c(n1CC(=O)c1ccc(Cl)c(Cl)c1)CCCC2
InChIInChI=1S/C15H14Cl2N2OS/c16-10-6-5-9(7-11(10)17)13(20)8-19-12-3-1-2-4-14(12)21-15(19)18/h5-7,18H,1-4,8H2/b18-15-
InChIKeyPTJIUPNDFHPKOA-SDXDJHTJSA-N
XLogP4.10
TPSA45.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone (CID 11567997) is 1-(3,4-dichlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone is [H]/N=c1\sc2c(n1CC(=O)c1ccc(Cl)c(Cl)c1)CCCC2.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone?
The InChIKey is PTJIUPNDFHPKOA-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H14Cl2N2OS/c16-10-6-5-9(7-11(10)17)13(20)8-19-12-3-1-2-4-14(12)21-15(19)18/h5-7,18H,1-4,8H2/b18-15-.
What are the key properties of 1-(3,4-dichlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone?
1-(3,4-dichlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone has a molecular weight of 341.26 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone is sourced from PubChem (CID 11567997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).